GENERAL INFO

Title: 000267201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -505.695697237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6565 -1.1733 0.0865 3.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3395 -74.6005 -74.6393 5.7323 -0.9693 -0.0146

JOB |

Energies

Energy Value Units
SCF Done: -505.695705019 Eh
Zero-point correction 0.286132 Eh
Thermal correction to Energy 0.299563 Eh
Thermal correction to Enthalpy 0.300507 Eh
Thermal correction to Gibbs Free Energy 0.246407 Eh
Sum of electronic and zero-point Energies -505.409573 Eh
Sum of electronic and thermal Energies -505.396142 Eh
Sum of electronic and thermal Enthalpies -505.395198 Eh
Sum of electronic and thermal Free Energies -505.449298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6311 1.2521 -0.0050 3.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6807 -74.9023 -74.5908 6.3143 0.3882 0.2026

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